4-[(3,4-difluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide

C17H17F2N5O — CID 164620922

IUPAC4-[(3,4-difluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(Cc2ccc(F)c(F)c2)c[nH]c1C(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C17H17F2N5O/c1-9-12(5-11-3-4-13(18)14(19)6-11)7-20-15(9)17(25)23-10(2)16-21-8-22-24-16/h3-4,6-8,10,20H,5H2,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyJYGHWUBXZZRVJE-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.80
Rot. Bonds5

About 4-[(3,4-difluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide

4-[(3,4-difluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 164620922) has the molecular formula C17H17F2N5O and a molecular weight of 345.35 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
PubChem CID164620922
Molecular FormulaC17H17F2N5O
Molecular Weight345.35 g/mol
Exact Mass345.14
IUPAC Name4-[(3,4-difluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(Cc2ccc(F)c(F)c2)c[nH]c1C(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C17H17F2N5O/c1-9-12(5-11-3-4-13(18)14(19)6-11)7-20-15(9)17(25)23-10(2)16-21-8-22-24-16/h3-4,6-8,10,20H,5H2,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyJYGHWUBXZZRVJE-UHFFFAOYSA-N
XLogP2.80
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(3,4-difluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[(3,4-difluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide (CID 164620922) is 4-[(3,4-difluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[(3,4-difluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide is Cc1c(Cc2ccc(F)c(F)c2)c[nH]c1C(=O)NC(C)c1ncn[nH]1.
What is the InChIKey of 4-[(3,4-difluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is JYGHWUBXZZRVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O/c1-9-12(5-11-3-4-13(18)14(19)6-11)7-20-15(9)17(25)23-10(2)16-21-8-22-24-16/h3-4,6-8,10,20H,5H2,1-2H3,(H,23,25)(H,21,22,24).
What are the key properties of 4-[(3,4-difluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
4-[(3,4-difluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 345.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 164620922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).